An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: tetrahedral molecules

The Journal of Chemical Physics
Andrei V NikitinVl G Tyuterev

Abstract

A simultaneous use of the full molecular symmetry and of an exact kinetic energy operator (KEO) is of key importance for accurate predictions of vibrational levels at a high energy range from a potential energy surface (PES). An efficient method that permits a fast convergence of variational calculations would allow iterative optimization of the PES parameters using experimental data. In this work, we propose such a method applied to tetrahedral AB4 molecules for which a use of high symmetry is crucial for vibrational calculations. A symmetry-adapted contracted angular basis set for six redundant angles is introduced. Simple formulas using this basis set for explicit calculation of the angular matrix elements of KEO and PES are reported. The symmetric form (six redundant angles) of vibrational KEO without the sin(q)(-2) type singularity is derived. The efficient recursive algorithm based on the tensorial formalism is used for the calculation of vibrational matrix elements. A good basis set convergence for the calculations of vibrational levels of the CH4 molecule is demonstrated.

References

May 10, 2001·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·D W Schwenke, H Partridge
May 7, 2002·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·David W Schwenke
Aug 5, 2004·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Jul 2, 2009·The Journal of Chemical Physics·Andrei V NikitinJulien Fremont
Jul 5, 2011·The Journal of Chemical Physics·Andrey YachmenevWalter Thiel
Oct 15, 2011·Physical Chemistry Chemical Physics : PCCP·Attila G CsászárGábor Czakó
May 16, 2012·The Journal of Chemical Physics·Michele PavanelloAttila G Császár
Mar 22, 2013·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Apr 13, 2013·Physical Chemistry Chemical Physics : PCCP·Daniel S UnderwoodSergei N Yurchenko
May 2, 2013·Physical Chemistry Chemical Physics : PCCP·Michaël ReyVladimir G Tyuterev
May 22, 2013·The Journal of Physical Chemistry. a·Roberto MarquardtMartin Quack
May 30, 2013·Physical Chemistry Chemical Physics : PCCP·A V NikitinM Quack
Jul 1, 2014·Proceedings of the National Academy of Sciences of the United States of America·Sergei N YurchenkoGiovanna Tinetti
Aug 3, 2014·The Journal of Chemical Physics·Michaël ReyVladimir G Tyuterev

❮ Previous
Next ❯

Citations

Jan 17, 2016·The Journal of Chemical Physics·Badr AmyayVincent Boudon
May 12, 2015·Physical Chemistry Chemical Physics : PCCP·Hua-Gen Yu
Oct 4, 2018·The Journal of Chemical Physics·Andrei V NikitinVladimir G Tyuterev
Aug 14, 2020·The Journal of Physical Chemistry. a·Andrei V NikitinVladimir G Tyuterev
Aug 2, 2017·Journal of Chemical Theory and Computation·Sergei N YurchenkoRoman I Ovsyannikov

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.